1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

C24H34IN7 — CID 111994198

About 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111994198) has the molecular formula C24H34IN7 and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111994198
• Molecular Formula: C24H34IN7
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.19
• IUPAC Name: 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nnc2ccccn12)NC1CCN(C(C)c2ccccc2)CC1.I
• InChI: InChI=1S/C24H33N7.HI/c1-3-25-24(26-15-12-23-29-28-22-11-7-8-16-31(22)23)27-21-13-17-30(18-14-21)19(2)20-9-5-4-6-10-20;/h4-11,16,19,21H,3,12-15,17-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: IJDGXQXQNBYHJM-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide (CID 111994198) is 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)NC1CCN(C(C)c2ccccc2)CC1.I.

What is the InChIKey of 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is IJDGXQXQNBYHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7.HI/c1-3-25-24(26-15-12-23-29-28-22-11-7-8-16-31(22)23)27-21-13-17-30(18-14-21)19(2)20-9-5-4-6-10-20;/h4-11,16,19,21H,3,12-15,17-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide?

1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111994198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).